3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide

C24H24ClN7O — CID 118159517

IUPAC3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cccc(Cl)c2)n1
InChIInChI=1S/C24H24ClN7O/c1-3-26-24(33)10-12-30-11-9-19(29-30)21-14-22-20(7-8-23-28-27-16(2)32(22)23)31(21)15-17-5-4-6-18(25)13-17/h4-9,11,13-14H,3,10,12,15H2,1-2H3,(H,26,33)
InChIKeyDLEDNTBWJVLGCF-UHFFFAOYSA-N
MW461.96 g/mol
LogP4.08
Rot. Bonds7

About 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide

3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide (PubChem CID 118159517) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide
PubChem CID118159517
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC Name3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cccc(Cl)c2)n1
InChIInChI=1S/C24H24ClN7O/c1-3-26-24(33)10-12-30-11-9-19(29-30)21-14-22-20(7-8-23-28-27-16(2)32(22)23)31(21)15-17-5-4-6-18(25)13-17/h4-9,11,13-14H,3,10,12,15H2,1-2H3,(H,26,33)
InChIKeyDLEDNTBWJVLGCF-UHFFFAOYSA-N
XLogP4.08
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide (CID 118159517) is 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide is CCNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cccc(Cl)c2)n1.
What is the InChIKey of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide?
The InChIKey is DLEDNTBWJVLGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-3-26-24(33)10-12-30-11-9-19(29-30)21-14-22-20(7-8-23-28-27-16(2)32(22)23)31(21)15-17-5-4-6-18(25)13-17/h4-9,11,13-14H,3,10,12,15H2,1-2H3,(H,26,33).
What are the key properties of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide?
3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide has a molecular weight of 461.96 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 118159517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).